11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene

C26H16N2 — CID 102495063

IUPAC11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene
SMILESc1ccc2c(c1)[nH]c1cc3ccc4cc5[nH]c6ccccc6c5cc4c3cc12
InChIInChI=1S/C26H16N2/c1-3-7-23-17(5-1)21-13-19-15(11-25(21)27-23)9-10-16-12-26-22(14-20(16)19)18-6-2-4-8-24(18)28-26/h1-14,27-28H
InChIKeyXKJOFLCPTJJBPA-UHFFFAOYSA-N
MW356.43 g/mol
LogP7.26
Rot. Bonds

About 11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene

11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene (PubChem CID 102495063) has the molecular formula C26H16N2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene.

Molecular Properties

Compound Name11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene
PubChem CID102495063
Molecular FormulaC26H16N2
Molecular Weight356.43 g/mol
Exact Mass356.13
IUPAC Name11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene
SMILESc1ccc2c(c1)[nH]c1cc3ccc4cc5[nH]c6ccccc6c5cc4c3cc12
InChIInChI=1S/C26H16N2/c1-3-7-23-17(5-1)21-13-19-15(11-25(21)27-23)9-10-16-12-26-22(14-20(16)19)18-6-2-4-8-24(18)28-26/h1-14,27-28H
InChIKeyXKJOFLCPTJJBPA-UHFFFAOYSA-N
XLogP7.26
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene?
The IUPAC name of 11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene (CID 102495063) is 11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene.
What is the SMILES notation for 11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene?
The canonical SMILES for 11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene is c1ccc2c(c1)[nH]c1cc3ccc4cc5[nH]c6ccccc6c5cc4c3cc12.
What is the InChIKey of 11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene?
The InChIKey is XKJOFLCPTJJBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2/c1-3-7-23-17(5-1)21-13-19-15(11-25(21)27-23)9-10-16-12-26-22(14-20(16)19)18-6-2-4-8-24(18)28-26/h1-14,27-28H.
What are the key properties of 11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene?
11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene has a molecular weight of 356.43 g/mol, XLogP of 7.26, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene is sourced from PubChem (CID 102495063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).